Detailed information for compound 1716308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.012 | Formula: C27H30ClN5O2
  • H donors: 0 H acceptors: 4 LogP: 3.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1C[C@@H](CN1C(=O)CCCc1ccccc1)n1nnc(c1)c1ccccc1Cl)N1CCCC1
  • InChi: 1S/C27H30ClN5O2/c28-23-13-5-4-12-22(23)24-19-33(30-29-24)21-17-25(27(35)31-15-6-7-16-31)32(18-21)26(34)14-8-11-20-9-2-1-3-10-20/h1-5,9-10,12-13,19,21,25H,6-8,11,14-18H2/t21-,25-/m0/s1
  • InChiKey: NGVSKMRZCNELBT-OFVILXPXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Prolyl endopeptidase Starlite/ChEMBL References
Mus musculus fibroblast activation protein Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Neospora caninum Prolyl oligopeptidase (EC 3.4.21.26) (Precursor), related Get druggable targets OG5_129295 All targets in OG5_129295
Onchocerca volvulus Prolyl endopeptidase homolog Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma brucei prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania infantum prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma cruzi prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus granulosus prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma congolense prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania mexicana prolyl oligopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Toxoplasma gondii prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma brucei gambiense prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum ko:K01322 prolyl oligopeptidase [EC3.4.21.26], putative Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum Prolyl endopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania donovani prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania infantum oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 743 aa 24.4 %
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) Prolyl endopeptidase   710 aa 741 aa 25.6 %
Leishmania donovani oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.4 %
Trypanosoma brucei gambiense oligopeptidase B, putative Prolyl endopeptidase   710 aa 629 aa 26.4 %
Leishmania major oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.9 %
Onchocerca volvulus Prolyl endopeptidase   710 aa 722 aa 47.6 %
Leishmania mexicana oligopeptidase b,serine peptidase, clan SC, family S9A-like protein Prolyl endopeptidase   710 aa 720 aa 24.7 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Trypanosoma brucei oligopeptidase b Prolyl endopeptidase   710 aa 630 aa 26.3 %
Dictyostelium discoideum oligopeptidase B Prolyl endopeptidase   710 aa 735 aa 23.7 %
Leishmania braziliensis oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 608 aa 26.0 %
Trypanosoma congolense oligopeptidase b Prolyl endopeptidase   710 aa 589 aa 27.8 %
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB Prolyl endopeptidase   710 aa 714 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0087 0.0198 0.0784
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0226 0.3882 0.3759
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0226 0.3882 0.3759
Brugia malayi prolyl oligopeptidase family protein 0.0226 0.3882 1
Trypanosoma cruzi prolyl endopeptidase 0.0175 0.2526 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.1647 1
Echinococcus granulosus prolyl endopeptidase 0.0175 0.2526 0.2375
Brugia malayi prolyl oligopeptidase family protein 0.0175 0.2526 0.632
Toxoplasma gondii prolyl endopeptidase 0.0175 0.2526 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0175 0.2526 0.2375
Trypanosoma brucei prolyl endopeptidase 0.0175 0.2526 1
Echinococcus multilocularis prolyl endopeptidase 0.0175 0.2526 0.2375
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0087 0.0198 0.0784
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0087 0.0198 0.0784
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0226 0.3882 0.3759
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0175 0.2526 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0226 0.3882 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0079 0 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0079 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0226 0.3882 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0087 0.0198 0.0784
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0087 0.0198 0.0784
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0175 0.2526 0.2375
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.023 uM Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate ChEMBL. 23121075
IC50 (binding) > 5 uM Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique ChEMBL. 23121075
IC50 (binding) > 10 uM Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique ChEMBL. 23121075
IC50 (binding) > 100 uM Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique ChEMBL. 23121075

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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